tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate

C22H28FN5O4 — CID 156506347

IUPACtert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)27-9-7-14(16(23)12-27)13-5-6-15-17(11-13)26(4)25-19(15)28-10-8-18(29)24-20(28)30/h5-6,11,14,16H,7-10,12H2,1-4H3,(H,24,29,30)
InChIKeyGPKWFDTYGZRHQS-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 156506347) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID156506347
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)27-9-7-14(16(23)12-27)13-5-6-15-17(11-13)26(4)25-19(15)28-10-8-18(29)24-20(28)30/h5-6,11,14,16H,7-10,12H2,1-4H3,(H,24,29,30)
InChIKeyGPKWFDTYGZRHQS-UHFFFAOYSA-N
XLogP3.08
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid
CID 156505877
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
tert-butyl 6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171565372
1-[6-(3-hydroxypiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 166471945
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 172590089
1-[1-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166116668
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
methoxymethane;1-[1-methyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166116682
tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate
CID 166169141
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162726023
2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid
CID 156506037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate (CID 156506347) is tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21.
What is the InChIKey of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is GPKWFDTYGZRHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)27-9-7-14(16(23)12-27)13-5-6-15-17(11-13)26(4)25-19(15)28-10-8-18(29)24-20(28)30/h5-6,11,14,16H,7-10,12H2,1-4H3,(H,24,29,30).
What are the key properties of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 156506347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).